Receptor
PDB id Resolution Class Description Source Keywords
1SIQ 2.1 Å EC: 1.3.99.7 THE CRYSTAL STRUCTURE AND MECHANISM OF HUMAN GLUTARYL-COA DEHYDROGENASE HOMO SAPIENS ACYL-COA DEHYDROGENASE DECARBOXYLATION FLAVIN PROTEIN OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF HUMAN GLUTARYL-COA DEHYDROGEN AND WITHOUT AN ALTERNATE SUBSTRATE: STRUCTURAL BASE DEHYDROGENATION AND DECARBOXYLATION REACTIONS BIOCHEMISTRY V. 43 9674 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:399;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R0N 2.3 Å EC: 1.3.99.7 THE EFFECT OF A GLU370ASP MUTATION IN GLUTARYL-COA DEHYDROGENASE ON PROTON TRANSFER TO THE DIENOLATE I NTERMEDIATE HOMO SAPIENS GLUTARYL-COA DEHYDROGENASE FLAVOPROTEIN ISOMERASE ALTERNATIVE SPLICING DISEASE MUTATION FAD MITOCHONDRIONOXIDOREDUCTASE POLYMORPHISM TRANSIT PEPTIDE
Ref.: THE EFFECT OF A GLU370ASP MUTATION IN GLUTARYL-COA DEHYDROGENASE ON PROTON TRANSFER TO THE DIENOLATE INTERMEDIATE. BIOCHEMISTRY V. 46 14468 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
2 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
2 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3D6B - 54D C6 H6 O2 S COC(=O)c1c....
4 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
5 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UDY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MDE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3MDD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4L1F - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
6 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 5AHS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 5AF7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1EGD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3PFD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
11 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
12 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
13 1JQI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1BUC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
18 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R0N; Ligand: FAD; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 2r0n.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QH5 GBP 0.04106 0.41121 3.46154
2 3MKH FAD 0.001863 0.40538 3.5533
3 2YYJ FAD 0.00001314 0.48042 6.09137
4 1DL2 NAG NAG BMA 0.04012 0.40605 6.09137
5 2DDH FAD 0.0000000005202 0.62004 16.4975
6 2DDH HXD 0.0000004946 0.46472 16.4975
7 4KCF FMN 0.000002703 0.42149 21.3656
8 4X28 FDA 0.0001083 0.43079 21.4477
9 1W07 FAD 0.00002224 0.47088 23.3503
10 3DJL FAD 0.000000001517 0.6176 28.1726
11 2VOH CIT 0.0134 0.42115 30.5732
12 4XVX P6G FDA 0.00001721 0.46458 32.1337
13 4XVX P33 FDA 0.00002194 0.46428 32.1337
14 1R2J FAD 0.0000000003506 0.50902 40.7104
15 3B96 FAD 0.000000000002317 0.71931 43.401
Pocket No.: 2; Query (leader) PDB : 2R0N; Ligand: TGC; Similar sites found: 16
This union binding pocket(no: 2) in the query (biounit: 2r0n.bio1) has 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2C1Q BTN 0.04007 0.40375 3.1746
2 3MKH FAD 0.00382 0.40994 3.5533
3 2VWA PTY 0.01456 0.44521 3.9604
4 1B74 DGN 0.03527 0.4192 4.72441
5 4F4S EFO 0.03068 0.43031 5.26316
6 2YYJ FAD 0.00002816 0.41334 6.09137
7 3TL1 JRO 0.04986 0.41822 8.1761
8 5V4R MGT 0.04228 0.4299 8.64198
9 2DDH FAD 0.000000006578 0.49261 16.4975
10 1W07 FAD 0.00004001 0.48194 23.3503
11 3DJL FAD 0.00000001488 0.50069 28.1726
12 2VOH CIT 0.02199 0.42115 30.5732
13 4XVX P6G FDA 0.000006696 0.41222 32.1337
14 4XVX P33 FDA 0.00001024 0.40937 32.1337
15 1R2J FAD 0.000000001453 0.41298 40.7104
16 3B96 FAD 0.00000000006741 0.55845 43.401
Pocket No.: 3; Query (leader) PDB : 2R0N; Ligand: FAD; Similar sites found: 40
This union binding pocket(no: 3) in the query (biounit: 2r0n.bio2) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZPG 5GP 0.03363 0.45102 1.3089
2 1Z44 FMN 0.02108 0.42029 1.77515
3 2NCD ADP 0.03104 0.43171 1.77665
4 2F2U M77 0.03031 0.42014 1.77665
5 3TI8 LNV 0.001978 0.40066 1.77665
6 2PP3 LGT 0.001011 0.41342 2.03046
7 1G8S MET 0.04544 0.42762 2.17391
8 2Z5Y HRM 0.001823 0.42526 2.28426
9 1ONX ASP 0.001407 0.43489 2.30769
10 1YBQ BDH 0.0004798 0.42798 2.30769
11 1PEA ACM 0.03287 0.44553 2.33766
12 1FNZ A2G 0.008202 0.41846 2.53165
13 4Q3S X7A 0.001039 0.44269 2.5974
14 1SJW NGV 0.001118 0.41213 3.47222
15 2X75 AMP 0.002134 0.41283 3.80711
16 2ZO9 MLI 0.02099 0.42571 4.0146
17 3OYZ ACO 0.0006807 0.41967 4.06091
18 4F8L GAL 0.01359 0.49018 4.13793
19 1NYT NAP 0.006719 0.41343 4.42804
20 2Z9V PXM 0.004117 0.47046 4.59184
21 1W7J ADP BEF 0.0281 0.40854 4.63576
22 1RZM E4P 0.02788 0.44393 4.73373
23 1RZM PEP 0.03958 0.42217 4.73373
24 3BY8 MLT 0.0228 0.44866 4.92958
25 1UGX GAL MGC 0.00005063 0.47819 5.26316
26 4F4S EFO 0.01802 0.43906 5.26316
27 4FUA PGH 0.0006581 0.44655 6.04651
28 2YYJ 4HP 0.00000000002694 0.47454 6.09137
29 1TV5 ORO 0.005342 0.44077 6.09137
30 1TV5 A26 0.008264 0.41834 6.09137
31 1TV5 N8E 0.02082 0.41106 6.09137
32 3PHQ KDO 0.03682 0.46445 6.30631
33 1GXU 2HP 0.001765 0.44409 6.59341
34 3F81 STT 0.01417 0.47277 10.3825
35 1SS4 GSH 0.003098 0.53529 10.4575
36 1EJE FMN 0.02995 0.40452 10.9375
37 3SHR CMP 0.02462 0.42436 12.709
38 2FYU FDN 0.01505 0.41687 16.0714
39 2E1A MSE 0.01424 0.43962 18.6667
40 4JNJ BTN 0.03637 0.44904 24.3478
Pocket No.: 4; Query (leader) PDB : 2R0N; Ligand: TGC; Similar sites found: 75
This union binding pocket(no: 4) in the query (biounit: 2r0n.bio2) has 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O9U ADZ 0.00965 0.49619 1.14286
2 5AYC BGC BMA 0.01408 0.41897 1.29534
3 3ZPG 5GP 0.0407 0.45871 1.3089
4 2IYG FMN 0.02396 0.43427 1.6129
5 2NCD ADP 0.01707 0.45819 1.77665
6 3TI8 LNV 0.0003169 0.4401 1.77665
7 2F2U M77 0.04599 0.42404 1.77665
8 1UNB AKG 0.000007917 0.4782 1.92926
9 1UNB PN1 0.0003784 0.42342 1.92926
10 2PP3 LGT 0.007355 0.45454 2.03046
11 2NPX FAD 0.004046 0.41024 2.03046
12 1IG3 VIB 0.01207 0.40871 2.28137
13 2Z5Y HRM 0.00005957 0.49407 2.28426
14 4PNI KQQ 0.01624 0.41529 2.28426
15 1ONX ASP 0.003968 0.43355 2.30769
16 1YBQ BDH 0.006977 0.4066 2.30769
17 1D7O TCL 0.000004105 0.41211 2.3569
18 1D7O NAD 0.000004105 0.41211 2.3569
19 1FNZ A2G 0.00008898 0.51174 2.53165
20 4Q3S X7A 0.0008342 0.45731 2.5974
21 2O4J VD4 0.007305 0.42362 2.73973
22 1Y42 TYR 0.03687 0.43631 2.80612
23 4M4Q 21A 0.0133 0.41868 2.90456
24 1SQ5 PAU 0.04931 0.42976 2.92208
25 1L8N GCW 0.006704 0.43306 3.04569
26 2GJN FMN 0.02615 0.40493 3.04878
27 4E28 9MZ 0.02009 0.4594 3.07692
28 1YOA FAD 0.01856 0.41802 3.14465
29 3P3N AKG 0.02013 0.45936 3.15186
30 1SJW NGV 0.002002 0.41987 3.47222
31 1LOR BMP 0.008608 0.41619 3.50877
32 1E1O LYS 0.03089 0.40214 3.5533
33 2X75 AMP 0.004552 0.41689 3.80711
34 2Q37 3AL 0.02738 0.44737 3.8674
35 2ZO9 MLI 0.008613 0.45737 4.0146
36 3OYZ ACO 0.0000421 0.47414 4.06091
37 1BGV GLU 0.004928 0.40563 4.06091
38 2Z9V PXM 0.04831 0.43023 4.59184
39 1FW1 GSH 0.01845 0.43609 4.62963
40 1F1V DHY 0.01532 0.4515 4.64396
41 1RZM PEP 0.03512 0.43741 4.73373
42 1JQN DCO 0.0001529 0.46645 4.82234
43 3BY8 MLT 0.005519 0.49606 4.92958
44 1UGX GAL MGC 0.00003511 0.50234 5.26316
45 1N9L FMN 0.02319 0.42215 5.50459
46 1MXI SAH 0.01151 0.43532 5.625
47 4P4T GDP 0.006824 0.44511 5.83333
48 2C9O ADP 0.0001858 0.46663 5.83756
49 3GX0 GDS 0.01143 0.43237 6.04651
50 1TV5 ORO 0.002051 0.47357 6.09137
51 1TV5 A26 0.003437 0.44769 6.09137
52 1TV5 N8E 0.02338 0.422 6.09137
53 2YYJ 4HP 0.00000000004405 0.41967 6.09137
54 1TV5 FMN 0.001214 0.41816 6.09137
55 1GXU 2HP 0.005318 0.44003 6.59341
56 1YRX FMN 0.004123 0.46205 6.61157
57 1RM0 NAI 0.0009735 0.41306 6.85279
58 2BJF DXC 0.0002956 0.43628 7.29483
59 4Q0A 4OA 0.009385 0.43915 8.60927
60 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.04041 0.41163 8.60927
61 3A2Y TS5 0.009585 0.44207 8.62944
62 2WLT ASP 0.01883 0.40386 8.73494
63 1CFV E3G 0.002547 0.44363 9.2437
64 1C1L GAL BGC 0.02512 0.45934 10.219
65 3F81 STT 0.01993 0.47738 10.3825
66 1SS4 GSH 0.005141 0.53529 10.4575
67 1EJE FMN 0.02211 0.42306 10.9375
68 2PR5 FMN 0.004948 0.45112 11.3636
69 4JTA NAP 0.000008055 0.42102 12.3123
70 2JGS BTN 0.02895 0.44387 14.6154
71 2FYU FDN 0.02403 0.42148 16.0714
72 3RV5 DXC 0.03424 0.45317 16.8539
73 2E1A MSE 0.02286 0.44282 18.6667
74 1RN8 DUP 0.02895 0.40658 21.0526
75 3IPQ 965 0.01247 0.4082 32
Feedback